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CAS 1136478-30-2 5,6-Dehydropregabalin molecular structure lightbox
CAS RN: 1136478-30-2

5,6-Dehydropregabalin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1136478-30-2
  • Purity/Analytical Methods: >99.0%
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1136478-30-2 / 3-(aminomethyl)-5-methylhex-5-enoic acid

rac 5,6-Dehydro Pregabalin | 3-(aminomethyl)-5-methylhex-5-enoic acid | 3-(Aminomethyl)-5-methyl-5-hexenoic Acid

Standard CAS: 1136478-30-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1136478-30-2
Multi CAS
No
Molecular Formula
C8H15NO2
Molecular Weight
157.210000
Exact Mass
157.110279
SMILES
CC(=C)CC(CC(=O)O)CN
InChI
InChI=1S/C8H15NO2/c1-6(2)3-7(5-9)4-8(10)11/h7H,1,3-5,9H2,2H3,(H,10,11)
InChIKey
PASWFMDVINTBNV-UHFFFAOYSA-N
Synonyms
rac 5,6-Dehydro Pregabalin 3-(aminomethyl)-5-methylhex-5-enoic acid 3-(Aminomethyl)-5-methyl-5-hexenoic Acid 5,6-Dehydropregabalin 56ERL09SKM

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.23
TPSA
63.32

LogP / Solubility

WLOGP
1
MLOGP
0.88
XLogP3
-1.5
Consensus LogP
0.13
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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